# IT4Innovations
# PH 2025

easyblock = 'CMakeMakeCp'

name = 'PySCF'
version = '2.8.0'

homepage = 'http://www.pyscf.org'
description = "PySCF is an open-source collection of electronic structure modules powered by Python."

toolchain = {'name': 'foss', 'version': '2023a'}

source_urls = ['https://github.com/pyscf/pyscf/archive/']
sources = ['v%(version)s.tar.gz']
checksums = ['f53ea72b25f64cc7a3345b6f1b6e3a30c1cbf550252324731a2192dafe891149']

builddependencies = [('CMake', '3.26.3')]

dependencies = [
    ('Python', '3.11.3'),
    ('SciPy-bundle', '2023.07'),  # for numpy, scipy
    ('h5py', '3.9.0'),
    ('libcint', '5.4.0'),
    ('libxc', '6.2.2'),
    ('XCFun', '2.1.1'),
]

exts_defaultclass = 'PythonPackage'
exts_default_options = {
    'modulename': 'pyscf.%(name)s',
    'source_urls': ['https://github.com/pyscf/%(name)s/archive/'],
    'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
}

start_dir = 'pyscf/lib'

separate_build_dir = True

configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF"

prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && "

_py_site_packages = 'lib/python%(pyshortver)s/site-packages'
files_to_copy = [(['pyscf'], _py_site_packages)]

sanity_check_paths = {
    'files': [_py_site_packages + '/pyscf/__init__.py'],
    'dirs': [_py_site_packages + d for d in ['/pyscf/data', '/pyscf/lib']],
}

sanity_check_commands = ["python -c 'import pyscf'"]

modextrapaths = {'PYTHONPATH': ''}

moduleclass = 'chem'